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TiMnCuH6

Alexandria ALEX

Alex-ID: agm007017243 · Space group: Imma (#74)

Basic Information

Formula
TiMnCuH6
Alex-ID
agm007017243
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
120.25
ų
Cell a
5.5241
Å
Cell b
5.5241
Å
Cell c
5.5241
Å
α angle
124.04
°
β angle
113.22
°
γ angle
92.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiMnCuH6
Ti
2.00 · 11.1%
Mn
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3037
eV/atom
Formation energy
0.0718
eV/atom
Corrected total energy
-80.0338
eV
Raw total energy
-80.0338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
4.9616
Total magnetisation
4.0220
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

MnH2 TiH2 Cu CuH4

Computed at

2024-01-28 05:25:50.854028

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007017243).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007017243
data_agm007017243
_cell_length_a     5.52414
_cell_length_b     5.52414
_cell_length_c     5.52414
_cell_angle_alpha  124.03935
_cell_angle_beta   113.22250
_cell_angle_gamma  92.63281
_cell_volume       120.24576
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ti1 Ti 0.09352 0.34352 0.75000 1.00000
  Ti2 Ti 0.90648 0.65648 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.17825 0.92825 0.25000 1.00000
  H2 H 0.64918 0.39918 0.25000 1.00000
  H3 H 0.67695 0.36670 0.75089 1.00000
  H4 H 0.11581 0.92606 0.74911 1.00000
  H5 H 0.67695 0.92606 0.31025 1.00000
  H6 H 0.11581 0.36670 0.18975 1.00000
  H7 H 0.82175 0.07175 0.75000 1.00000
  H8 H 0.35082 0.60082 0.75000 1.00000
  H9 H 0.32305 0.63330 0.24911 1.00000
  H10 H 0.88419 0.07394 0.25089 1.00000
  H11 H 0.32305 0.07394 0.68975 1.00000
  H12 H 0.88419 0.63330 0.81025 1.00000
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